4-methoxy-N,2,6-trimethyl-N-[2-[2-[4-[3-(4-methylpiperazin-1-yl)propyl]piperazin-1-yl]-2-oxoethoxy]ethyl]benzenesulfonamide

C26H45N5O5S — CID 11489578

About 4-methoxy-N,2,6-trimethyl-N-[2-[2-[4-[3-(4-methylpiperazin-1-yl)propyl]piperazin-1-yl]-2-oxoethoxy]ethyl]benzenesulfonamide

4-methoxy-N,2,6-trimethyl-N-[2-[2-[4-[3-(4-methylpiperazin-1-yl)propyl]piperazin-1-yl]-2-oxoethoxy]ethyl]benzenesulfonamide (PubChem CID 11489578) has the molecular formula C26H45N5O5S and a molecular weight of 539.74 g/mol. Its IUPAC name is 4-methoxy-N,2,6-trimethyl-N-[2-[2-[4-[3-(4-methylpiperazin-1-yl)propyl]piperazin-1-yl]-2-oxoethoxy]ethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-methoxy-N,2,6-trimethyl-N-[2-[2-[4-[3-(4-methylpiperazin-1-yl)propyl]piperazin-1-yl]-2-oxoethoxy]ethyl]benzenesulfonamide
• PubChem CID: 11489578
• Molecular Formula: C26H45N5O5S
• Molecular Weight: 539.74 g/mol
• Exact Mass: 539.31
• IUPAC Name: 4-methoxy-N,2,6-trimethyl-N-[2-[2-[4-[3-(4-methylpiperazin-1-yl)propyl]piperazin-1-yl]-2-oxoethoxy]ethyl]benzenesulfonamide
• SMILES: COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCN(CCCN3CCN(C)CC3)CC2)c(C)c1
• InChI: InChI=1S/C26H45N5O5S/c1-22-19-24(35-5)20-23(2)26(22)37(33,34)28(4)17-18-36-21-25(32)31-15-13-30(14-16-31)8-6-7-29-11-9-27(3)10-12-29/h19-20H,6-18,21H2,1-5H3
• InChIKey: HGCNHSDSBBEZNW-UHFFFAOYSA-N
• XLogP: 0.73
• TPSA: 85.87 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.74
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N,2,6-trimethyl-N-[2-[2-[4-[3-(4-methylpiperazin-1-yl)propyl]piperazin-1-yl]-2-oxoethoxy]ethyl]benzenesulfonamide?

The IUPAC name of 4-methoxy-N,2,6-trimethyl-N-[2-[2-[4-[3-(4-methylpiperazin-1-yl)propyl]piperazin-1-yl]-2-oxoethoxy]ethyl]benzenesulfonamide (CID 11489578) is 4-methoxy-N,2,6-trimethyl-N-[2-[2-[4-[3-(4-methylpiperazin-1-yl)propyl]piperazin-1-yl]-2-oxoethoxy]ethyl]benzenesulfonamide.

What is the SMILES notation for 4-methoxy-N,2,6-trimethyl-N-[2-[2-[4-[3-(4-methylpiperazin-1-yl)propyl]piperazin-1-yl]-2-oxoethoxy]ethyl]benzenesulfonamide?

The canonical SMILES for 4-methoxy-N,2,6-trimethyl-N-[2-[2-[4-[3-(4-methylpiperazin-1-yl)propyl]piperazin-1-yl]-2-oxoethoxy]ethyl]benzenesulfonamide is COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCN(CCCN3CCN(C)CC3)CC2)c(C)c1.

What is the InChIKey of 4-methoxy-N,2,6-trimethyl-N-[2-[2-[4-[3-(4-methylpiperazin-1-yl)propyl]piperazin-1-yl]-2-oxoethoxy]ethyl]benzenesulfonamide?

The InChIKey is HGCNHSDSBBEZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45N5O5S/c1-22-19-24(35-5)20-23(2)26(22)37(33,34)28(4)17-18-36-21-25(32)31-15-13-30(14-16-31)8-6-7-29-11-9-27(3)10-12-29/h19-20H,6-18,21H2,1-5H3.

What are the key properties of 4-methoxy-N,2,6-trimethyl-N-[2-[2-[4-[3-(4-methylpiperazin-1-yl)propyl]piperazin-1-yl]-2-oxoethoxy]ethyl]benzenesulfonamide?

4-methoxy-N,2,6-trimethyl-N-[2-[2-[4-[3-(4-methylpiperazin-1-yl)propyl]piperazin-1-yl]-2-oxoethoxy]ethyl]benzenesulfonamide has a molecular weight of 539.74 g/mol, XLogP of 0.73, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N,2,6-trimethyl-N-[2-[2-[4-[3-(4-methylpiperazin-1-yl)propyl]piperazin-1-yl]-2-oxoethoxy]ethyl]benzenesulfonamide is sourced from PubChem (CID 11489578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).